N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide

C28H25Cl2NO4S — CID 71285870

IUPACN-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2=CC(Cl)(Oc3ccc(Cl)cc3)C(c3ccccc3)C=C2)cc1
InChIInChI=1S/C28H25Cl2NO4S/c1-2-36(33,34)25-15-8-20(9-16-25)18-27(32)31-23-12-17-26(21-6-4-3-5-7-21)28(30,19-23)35-24-13-10-22(29)11-14-24/h3-17,19,26H,2,18H2,1H3,(H,31,32)
InChIKeyBRBSLWIMYFXZJB-UHFFFAOYSA-N
MW542.48 g/mol
LogP6.04
Rot. Bonds8

About N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71285870) has the molecular formula C28H25Cl2NO4S and a molecular weight of 542.48 g/mol. Its IUPAC name is N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71285870
Molecular FormulaC28H25Cl2NO4S
Molecular Weight542.48 g/mol
Exact Mass541.09
IUPAC NameN-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2=CC(Cl)(Oc3ccc(Cl)cc3)C(c3ccccc3)C=C2)cc1
InChIInChI=1S/C28H25Cl2NO4S/c1-2-36(33,34)25-15-8-20(9-16-25)18-27(32)31-23-12-17-26(21-6-4-3-5-7-21)28(30,19-23)35-24-13-10-22(29)11-14-24/h3-17,19,26H,2,18H2,1H3,(H,31,32)
InChIKeyBRBSLWIMYFXZJB-UHFFFAOYSA-N
XLogP6.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-chlorophenyl)-6-phenoxy-2-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 78320018
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
N-[4-[1-(4-chloro-3-fluorophenyl)cyclopropyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456151
1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
CID 161385146
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[4-[1-(3,4-difluorophenyl)cyclobutyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455928
2-(4-chlorophenyl)-N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43978157
N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455884
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
2-(4-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 4936631
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
1-[(2-chlorophenyl)methyl]-3-(4-ethylsulfonylphenyl)urea
CID 47033294

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71285870) is N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)NC2=CC(Cl)(Oc3ccc(Cl)cc3)C(c3ccccc3)C=C2)cc1.
What is the InChIKey of N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is BRBSLWIMYFXZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2NO4S/c1-2-36(33,34)25-15-8-20(9-16-25)18-27(32)31-23-12-17-26(21-6-4-3-5-7-21)28(30,19-23)35-24-13-10-22(29)11-14-24/h3-17,19,26H,2,18H2,1H3,(H,31,32).
What are the key properties of N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 542.48 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-3-(4-chlorophenoxy)-4-phenylcyclohexa-1,5-dien-1-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71285870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).